MMsINC Database Search


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MMsINC code: MMs01752238

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCC1)C)-c1ccccc1

InChI:

InChI=1/C18H19N3OS/c1-12-15-11-16(17(22)19-13-7-5-6-8-13)23-18(15)21(20-12)14-9-3-2-4-10-14/h2-4,9-11,13H,5-8H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4146 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.37208	SlogP: 4.06782	Reactive groups: 0

Topological Properties
Globularity: 0.0354444	Sterimol/B1: 2.00097	Sterimol/B2: 3.01256	Sterimol/B3: 3.77841
Sterimol/B4: 9.74448	Sterimol/L: 16.6937

Surface and Volume Properties
Accessible surface: 586.966	Positive charged surface: 340.135	Negative charged surface: 241.155	Volume: 314.25
Hydrophobic surface: 538.032	Hydrophilic surface: 48.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.